trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate

C18H32O6 — CID 18342267

IUPACtrimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate
SMILESCCCCC(C)C(C)C(C(=O)OC)C(C(=O)OC)C(C)C(=O)OC
InChIInChI=1S/C18H32O6/c1-8-9-10-11(2)12(3)14(17(20)23-6)15(18(21)24-7)13(4)16(19)22-5/h11-15H,8-10H2,1-7H3
InChIKeyHBEUMXJNQSCNOI-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.84
Rot. Bonds10

About trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate

trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate (PubChem CID 18342267) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate
PubChem CID18342267
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Nametrimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate
SMILESCCCCC(C)C(C)C(C(=O)OC)C(C(=O)OC)C(C)C(=O)OC
InChIInChI=1S/C18H32O6/c1-8-9-10-11(2)12(3)14(17(20)23-6)15(18(21)24-7)13(4)16(19)22-5/h11-15H,8-10H2,1-7H3
InChIKeyHBEUMXJNQSCNOI-UHFFFAOYSA-N
XLogP2.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Rangiformic acid
CID 101939806
1,2,4-Tris(2-ethylhexyl) 1,2,4-butanetricarboxylate
CID 24852
(2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid
CID 162932017
1,4-Dimethyl 2-dodecylbutanedioate
CID 15607602
Dimethyl 2-hexadecylbutanedioate
CID 4683022
Dodecyl-butanedioic acid diethyl ester
CID 22733738
Diethyl 2-hexadecylbutanedioate
CID 71414864
Heptadecane-1,2,3-tricarboxylic acid
CID 12313585
Dodecyl-butanedioic acid dibutyl ester
CID 22733711
Diethyl (1-methyloctyl)succinate
CID 141363625
Isorangiformic acid
CID 138756211
Norrangiformic acid
CID 138756220

Frequently Asked Questions

What is the IUPAC name of trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate (CID 18342267) is trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate is CCCCC(C)C(C)C(C(=O)OC)C(C(=O)OC)C(C)C(=O)OC.
What is the InChIKey of trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate?
The InChIKey is HBEUMXJNQSCNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-8-9-10-11(2)12(3)14(17(20)23-6)15(18(21)24-7)13(4)16(19)22-5/h11-15H,8-10H2,1-7H3.
What are the key properties of trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate?
trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate has a molecular weight of 344.45 g/mol, XLogP of 2.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1,4,5-trimethylnonane-1,2,3-tricarboxylate is sourced from PubChem (CID 18342267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).